REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1oco_1_Y DATA FIRST_RESID 1 DATA SEQUENCE SHYEEGPGKN IPFSVENKWR LLAMMTLFFG SGFAAPFFIV RHQLLKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.314 174.600 -0.477 0.000 1.055 1 S CA 0.000 57.946 58.200 -0.423 0.000 1.107 1 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 2 H N 1.960 120.780 119.070 -0.416 0.000 2.820 2 H HA 0.198 4.754 4.556 0.000 0.000 0.291 2 H C -0.848 174.285 175.328 -0.325 0.000 1.412 2 H CA -0.013 55.858 56.048 -0.295 0.000 1.176 2 H CB -0.600 29.028 29.762 -0.223 0.000 1.467 2 H HN 0.465 nan 8.280 nan 0.000 0.517 3 Y N 1.314 121.644 120.300 0.050 0.000 2.383 3 Y HA 0.103 4.653 4.550 0.000 0.000 0.344 3 Y C 1.136 177.044 175.900 0.013 0.000 0.986 3 Y CA -0.762 57.350 58.100 0.020 0.000 1.175 3 Y CB 0.548 39.004 38.460 -0.007 0.000 1.152 3 Y HN 0.112 nan 8.280 nan 0.000 0.511 4 E N 2.834 123.127 120.200 0.155 0.000 2.438 4 E HA 0.031 4.381 4.350 0.000 0.000 0.261 4 E C -0.385 176.253 176.600 0.063 0.000 1.103 4 E CA 0.214 56.661 56.400 0.078 0.000 0.959 4 E CB 0.611 30.336 29.700 0.043 0.000 0.958 4 E HN 0.691 nan 8.360 nan 0.000 0.447 5 E N -0.912 119.307 120.200 0.032 0.000 2.410 5 E HA 0.628 4.978 4.350 0.000 0.000 0.269 5 E C -0.338 176.260 176.600 -0.003 0.000 0.937 5 E CA -0.734 55.675 56.400 0.015 0.000 0.793 5 E CB 2.033 31.746 29.700 0.021 0.000 1.314 5 E HN 0.595 nan 8.360 nan 0.000 0.447 6 G N 1.139 109.932 108.800 -0.012 0.000 2.707 6 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 6 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 6 G C -2.822 172.059 174.900 -0.031 0.000 1.315 6 G CA -1.334 43.755 45.100 -0.018 0.000 0.832 6 G HN 0.354 nan 8.290 nan 0.000 0.573 7 P HA 0.283 nan 4.420 nan 0.000 0.257 7 P C 1.195 178.466 177.300 -0.048 0.000 1.162 7 P CA 2.543 65.622 63.100 -0.035 0.000 0.762 7 P CB 0.259 31.944 31.700 -0.025 0.000 0.753 8 G N 3.101 111.859 108.800 -0.070 0.000 2.184 8 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 8 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 8 G C 0.853 175.678 174.900 -0.125 0.000 0.975 8 G CA 0.360 45.400 45.100 -0.098 0.000 0.642 8 G HN 0.560 nan 8.290 nan 0.000 0.536 9 K N 0.050 120.389 120.400 -0.102 0.000 2.373 9 K HA 0.104 4.424 4.320 0.000 0.000 0.200 9 K C 1.238 177.777 176.600 -0.102 0.000 1.054 9 K CA 0.417 56.650 56.287 -0.090 0.000 1.065 9 K CB 0.216 32.690 32.500 -0.043 0.000 0.886 9 K HN 0.423 nan 8.250 nan 0.000 0.546 10 N N 1.912 120.539 118.700 -0.122 0.000 2.376 10 N HA 0.063 4.803 4.740 0.000 0.000 0.249 10 N C -0.011 175.395 175.510 -0.174 0.000 1.140 10 N CA -0.226 52.752 53.050 -0.120 0.000 0.870 10 N CB -0.155 38.280 38.487 -0.087 0.000 1.124 10 N HN 0.216 nan 8.380 nan 0.000 0.505 11 I N -4.101 116.306 120.570 -0.272 0.000 3.074 11 I HA 0.543 4.713 4.170 0.000 0.000 0.310 11 I C -2.049 173.822 176.117 -0.410 0.000 1.153 11 I CA -2.060 58.992 61.300 -0.412 0.000 0.993 11 I CB 2.168 39.694 38.000 -0.790 0.000 1.237 11 I HN -0.337 nan 8.210 nan 0.000 0.443 12 P HA 0.176 nan 4.420 nan 0.000 0.253 12 P C -0.574 176.699 177.300 -0.046 0.000 1.260 12 P CA 0.409 63.434 63.100 -0.125 0.000 0.800 12 P CB -0.297 31.400 31.700 -0.004 0.000 1.162 13 F N -1.960 117.948 119.950 -0.069 0.000 2.556 13 F HA 0.652 5.179 4.527 0.000 0.000 0.314 13 F C 0.050 175.821 175.800 -0.048 0.000 1.106 13 F CA -1.865 56.096 58.000 -0.066 0.000 0.911 13 F CB 0.775 39.711 39.000 -0.106 0.000 1.190 13 F HN -0.340 nan 8.300 nan 0.000 0.448 14 S N 1.283 117.039 115.700 0.094 0.000 2.560 14 S HA 0.273 4.743 4.470 0.000 0.000 0.284 14 S C 0.024 174.686 174.600 0.104 0.000 1.327 14 S CA -0.217 58.005 58.200 0.036 0.000 1.055 14 S CB 1.071 64.297 63.200 0.043 0.000 0.868 14 S HN 0.832 nan 8.310 nan 0.000 0.506 15 V N 4.897 124.827 119.914 0.027 0.000 3.078 15 V HA 0.268 4.388 4.120 0.000 0.000 0.344 15 V C 0.871 176.968 176.094 0.005 0.000 1.409 15 V CA -0.220 62.109 62.300 0.048 0.000 1.146 15 V CB 0.209 32.054 31.823 0.037 0.000 1.126 15 V HN 0.846 nan 8.190 nan 0.000 0.513 16 E N 0.900 121.104 120.200 0.006 0.000 2.107 16 E HA 0.016 4.366 4.350 0.000 0.000 0.191 16 E C 0.963 177.562 176.600 -0.002 0.000 0.982 16 E CA 0.598 56.998 56.400 -0.000 0.000 0.809 16 E CB -0.053 29.651 29.700 0.007 0.000 0.756 16 E HN 0.560 nan 8.360 nan 0.000 0.459 17 N N 1.205 119.908 118.700 0.006 0.000 2.476 17 N HA 0.013 4.753 4.740 0.000 0.000 0.257 17 N C 0.664 176.128 175.510 -0.076 0.000 0.970 17 N CA -0.150 52.903 53.050 0.005 0.000 0.938 17 N CB 1.190 39.717 38.487 0.066 0.000 1.144 17 N HN -0.057 nan 8.380 nan 0.000 0.500 18 K N 2.406 122.664 120.400 -0.236 0.000 2.281 18 K HA -0.088 4.232 4.320 0.000 0.000 0.203 18 K C 0.576 176.809 176.600 -0.612 0.000 1.046 18 K CA 1.049 57.051 56.287 -0.475 0.000 0.938 18 K CB -0.058 32.020 32.500 -0.704 0.000 0.737 18 K HN 0.522 nan 8.250 nan 0.000 0.458 19 W N 1.035 122.347 121.300 0.021 0.000 2.576 19 W HA 0.230 4.890 4.660 0.000 0.000 0.275 19 W C 2.523 179.054 176.519 0.021 0.000 1.241 19 W CA -0.206 57.149 57.345 0.017 0.000 1.328 19 W CB 0.112 29.580 29.460 0.013 0.000 1.092 19 W HN -0.028 nan 8.180 nan 0.000 0.586 20 R N 0.483 121.084 120.500 0.168 0.000 2.090 20 R HA -0.133 4.207 4.340 0.000 0.000 0.228 20 R C 2.102 178.446 176.300 0.074 0.000 1.110 20 R CA 1.144 57.315 56.100 0.118 0.000 0.973 20 R CB -0.511 29.845 30.300 0.094 0.000 0.869 20 R HN 0.150 nan 8.270 nan 0.000 0.440 21 L N 0.994 122.237 121.223 0.032 0.000 1.994 21 L HA -0.159 4.181 4.340 0.000 0.000 0.208 21 L C 2.034 178.902 176.870 -0.004 0.000 1.071 21 L CA 1.608 56.449 54.840 0.002 0.000 0.745 21 L CB -0.667 41.379 42.059 -0.023 0.000 0.892 21 L HN 0.234 nan 8.230 nan 0.000 0.431 22 L N -0.666 120.552 121.223 -0.010 0.000 2.064 22 L HA -0.307 4.033 4.340 0.000 0.000 0.216 22 L C 2.406 179.326 176.870 0.084 0.000 1.077 22 L CA 1.991 56.853 54.840 0.037 0.000 0.766 22 L CB -0.593 41.543 42.059 0.129 0.000 0.890 22 L HN 0.499 nan 8.230 nan 0.000 0.435 23 A N -0.992 121.889 122.820 0.102 0.000 1.930 23 A HA -0.173 4.147 4.320 0.000 0.000 0.215 23 A C 2.162 179.793 177.584 0.077 0.000 1.176 23 A CA 1.183 53.277 52.037 0.095 0.000 0.632 23 A CB -0.273 18.786 19.000 0.099 0.000 0.819 23 A HN 0.417 nan 8.150 nan 0.000 0.445 24 M N -1.033 118.599 119.600 0.054 0.000 2.099 24 M HA -0.117 4.363 4.480 0.000 0.000 0.262 24 M C 2.368 178.700 176.300 0.053 0.000 1.067 24 M CA 1.689 57.008 55.300 0.032 0.000 1.124 24 M CB -0.459 32.129 32.600 -0.020 0.000 1.353 24 M HN 0.388 nan 8.290 nan 0.000 0.410 25 M N -1.012 118.612 119.600 0.040 0.000 2.202 25 M HA -0.179 4.301 4.480 0.000 0.000 0.262 25 M C 2.087 178.596 176.300 0.349 0.000 1.063 25 M CA 1.405 56.822 55.300 0.194 0.000 1.097 25 M CB -0.688 31.996 32.600 0.141 0.000 1.382 25 M HN 0.287 nan 8.290 nan 0.000 0.413 26 T N 0.836 115.505 114.554 0.192 0.000 2.737 26 T HA -0.074 4.276 4.350 0.000 0.000 0.265 26 T C 1.654 176.457 174.700 0.172 0.000 1.038 26 T CA 1.048 63.248 62.100 0.167 0.000 1.144 26 T CB 0.007 68.936 68.868 0.101 0.000 0.866 26 T HN 0.103 nan 8.240 nan 0.000 0.434 27 L N 0.479 121.787 121.223 0.140 0.000 2.046 27 L HA 0.058 4.399 4.340 0.000 0.000 0.208 27 L C 1.917 178.859 176.870 0.120 0.000 1.077 27 L CA 1.455 56.359 54.840 0.106 0.000 0.747 27 L CB -1.280 40.828 42.059 0.082 0.000 0.896 27 L HN 0.268 nan 8.230 nan 0.000 0.432 28 F N -0.112 119.829 119.950 -0.015 0.000 1.997 28 F HA -0.289 4.238 4.527 0.000 0.000 0.296 28 F C 2.364 178.093 175.800 -0.119 0.000 1.160 28 F CA 1.731 59.652 58.000 -0.131 0.000 1.176 28 F CB -0.627 38.200 39.000 -0.289 0.000 0.964 28 F HN 0.003 nan 8.300 nan 0.000 0.484 29 F N 0.580 120.579 119.950 0.082 0.000 2.146 29 F HA 0.004 4.531 4.527 0.000 0.000 0.298 29 F C 2.706 178.506 175.800 0.000 0.000 1.096 29 F CA 1.244 59.232 58.000 -0.020 0.000 1.275 29 F CB -1.497 37.553 39.000 0.083 0.000 1.008 29 F HN 0.116 nan 8.300 nan 0.000 0.480 30 G N -0.210 108.731 108.800 0.236 0.000 2.469 30 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 30 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 30 G C 1.804 176.792 174.900 0.147 0.000 1.150 30 G CA 1.374 46.575 45.100 0.170 0.000 0.763 30 G HN 0.458 nan 8.290 nan 0.000 0.561 31 S N 0.592 116.322 115.700 0.050 0.000 2.402 31 S HA 0.095 4.565 4.470 0.000 0.000 0.229 31 S C 2.435 177.038 174.600 0.005 0.000 1.021 31 S CA 1.480 59.680 58.200 0.001 0.000 0.974 31 S CB -0.658 62.504 63.200 -0.063 0.000 0.800 31 S HN 0.452 nan 8.310 nan 0.000 0.484 32 G N 0.807 109.584 108.800 -0.039 0.000 2.433 32 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 32 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 32 G C 1.201 176.178 174.900 0.128 0.000 1.186 32 G CA 0.764 45.846 45.100 -0.031 0.000 0.779 32 G HN 0.516 nan 8.290 nan 0.000 0.543 33 F N 2.348 122.349 119.950 0.084 0.000 2.202 33 F HA 0.051 4.578 4.527 0.000 0.000 0.301 33 F C 2.726 178.724 175.800 0.329 0.000 1.082 33 F CA 1.284 59.397 58.000 0.187 0.000 1.313 33 F CB 0.037 39.147 39.000 0.183 0.000 1.024 33 F HN 0.222 nan 8.300 nan 0.000 0.495 34 A N -0.121 122.936 122.820 0.395 0.000 1.970 34 A HA 0.112 4.432 4.320 0.000 0.000 0.216 34 A C 2.383 180.219 177.584 0.420 0.000 1.170 34 A CA 1.067 53.373 52.037 0.449 0.000 0.645 34 A CB -1.327 17.866 19.000 0.322 0.000 0.816 34 A HN 0.422 nan 8.150 nan 0.000 0.447 35 A N 0.877 123.815 122.820 0.197 0.000 1.884 35 A HA -0.133 4.187 4.320 0.000 0.000 0.219 35 A C 0.283 177.922 177.584 0.092 0.000 1.197 35 A CA 2.157 54.268 52.037 0.122 0.000 0.637 35 A CB -1.838 17.176 19.000 0.023 0.000 0.827 35 A HN 0.436 nan 8.150 nan 0.000 0.450 36 P HA -0.149 nan 4.420 nan 0.000 0.216 36 P C 1.074 178.234 177.300 -0.233 0.000 1.153 36 P CA 1.228 64.200 63.100 -0.214 0.000 0.858 36 P CB -0.216 31.221 31.700 -0.438 0.000 0.789 37 F N -2.236 117.678 119.950 -0.060 0.000 2.126 37 F HA -0.148 4.379 4.527 0.000 0.000 0.299 37 F C 2.026 177.716 175.800 -0.184 0.000 1.096 37 F CA 1.380 59.303 58.000 -0.128 0.000 1.255 37 F CB -1.334 37.577 39.000 -0.149 0.000 0.997 37 F HN -0.138 nan 8.300 nan 0.000 0.479 38 F N -0.565 119.471 119.950 0.144 0.000 2.456 38 F HA 0.001 4.528 4.527 0.000 0.000 0.298 38 F C 2.197 178.041 175.800 0.072 0.000 1.104 38 F CA 0.523 58.581 58.000 0.095 0.000 1.435 38 F CB -0.682 38.362 39.000 0.073 0.000 1.078 38 F HN -0.084 nan 8.300 nan 0.000 0.546 39 I N -1.042 119.624 120.570 0.161 0.000 2.315 39 I HA -0.224 3.946 4.170 0.000 0.000 0.248 39 I C 2.188 178.367 176.117 0.102 0.000 1.117 39 I CA 0.748 62.120 61.300 0.119 0.000 1.404 39 I CB -0.408 37.617 38.000 0.042 0.000 1.071 39 I HN -0.091 nan 8.210 nan 0.000 0.419 40 V N 0.681 120.603 119.914 0.014 0.000 2.307 40 V HA -0.264 3.856 4.120 0.000 0.000 0.245 40 V C 2.601 178.688 176.094 -0.012 0.000 1.045 40 V CA 1.745 64.029 62.300 -0.027 0.000 1.024 40 V CB -0.739 31.035 31.823 -0.083 0.000 0.651 40 V HN 0.381 nan 8.190 nan 0.000 0.449 41 R N -0.684 119.808 120.500 -0.014 0.000 2.091 41 R HA -0.254 4.086 4.340 0.000 0.000 0.238 41 R C 2.414 178.741 176.300 0.045 0.000 1.136 41 R CA 2.186 58.275 56.100 -0.018 0.000 0.959 41 R CB -0.389 29.866 30.300 -0.074 0.000 0.856 41 R HN 0.721 nan 8.270 nan 0.000 0.437 42 H N 0.197 119.276 119.070 0.015 0.000 2.353 42 H HA -0.065 4.491 4.556 0.000 0.000 0.300 42 H C 1.952 177.285 175.328 0.008 0.000 1.090 42 H CA 1.844 57.909 56.048 0.027 0.000 1.327 42 H CB 0.082 29.870 29.762 0.043 0.000 1.383 42 H HN 0.165 nan 8.280 nan 0.000 0.508 43 Q N -0.415 119.285 119.800 -0.167 0.000 2.119 43 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 43 Q C 2.246 178.153 176.000 -0.154 0.000 0.972 43 Q CA 0.792 56.470 55.803 -0.208 0.000 0.847 43 Q CB -0.138 28.550 28.738 -0.083 0.000 0.903 43 Q HN 0.396 nan 8.270 nan 0.000 0.433 44 L N -0.007 121.160 121.223 -0.094 0.000 2.362 44 L HA -0.068 4.272 4.340 0.000 0.000 0.219 44 L C 1.141 177.969 176.870 -0.070 0.000 1.134 44 L CA 1.151 55.950 54.840 -0.069 0.000 0.807 44 L CB -0.209 41.822 42.059 -0.047 0.000 0.927 44 L HN 0.083 nan 8.230 nan 0.000 0.447 45 L N 0.046 121.216 121.223 -0.089 0.000 2.828 45 L HA 0.288 4.628 4.340 0.000 0.000 0.233 45 L C -0.253 176.552 176.870 -0.107 0.000 1.250 45 L CA -0.094 54.706 54.840 -0.065 0.000 1.125 45 L CB -0.173 41.880 42.059 -0.012 0.000 1.432 45 L HN 0.034 nan 8.230 nan 0.000 0.444 46 K N 1.374 121.706 120.400 -0.113 0.000 2.562 46 K HA 0.663 4.983 4.320 0.000 0.000 0.267 46 K C -1.131 175.428 176.600 -0.069 0.000 0.938 46 K CA -0.958 55.263 56.287 -0.110 0.000 0.840 46 K CB 3.379 35.765 32.500 -0.191 0.000 1.390 46 K HN 0.007 nan 8.250 nan 0.000 0.428 47 K N 0.000 120.372 120.400 -0.047 0.000 0.000 47 K HA 0.000 4.320 4.320 0.000 0.000 0.000 47 K CA 0.000 56.268 56.287 -0.032 0.000 0.000 47 K CB 0.000 32.483 32.500 -0.027 0.000 0.000 47 K HN 0.000 nan 8.250 nan 0.000 0.000